(2R,6R)-4-(2-ethoxyethyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 643765
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCOCC)C(=O)O
• Canonical SMILES: CCOCCN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-3-22-8-7-18-9-13-12-5-4-6-14(21-2)15(12)23-11-17(13,10-18)16(19)20/h4-6,13H,3,7-11H2,1-2H3,(H,19,20)/t13-,17-/m1/s1
• InChIKey: FRLLIPYFMZJEBB-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-ethoxyethyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(2-ethoxyethyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(2-ethoxyethyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1025927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.469205
• LogD (pH = 7.4): -1.4787819
• Log P: -1.4685283
• 摩尔折射率: 84.9145 cm^3
• 极化性: 33.245274 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.28
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6